4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-2,6-dimethylphenol

• ChemBase编号: 447131
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C21H30N2O3/c1-15-10-18(11-16(2)21(15)25)12-22-7-8-23(19(13-22)6-9-24)14-20-5-4-17(3)26-20/h4-5,10-11,19,24-25H,6-9,12-14H2,1-3H3
• InChIKey: ZLEUAKQWCLLHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-2,6-dimethylphenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-2,6-dimethylphenol
• 别名: 4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.212881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35194427
• LogD (pH = 7.4): 2.123022
• Log P: 2.8989456
• 摩尔折射率: 105.6952 cm^3
• 极化性: 40.35629 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.68
• LOG S: -1.67
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6